NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
388236 |
1myu   |
5574 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1myu
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 78
_Distance_constraint_stats_list.Viol_count 200
_Distance_constraint_stats_list.Viol_total 1875.346
_Distance_constraint_stats_list.Viol_max 3.176
_Distance_constraint_stats_list.Viol_rms 0.3540
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0601
_Distance_constraint_stats_list.Viol_average_violations_only 0.4688
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 ASP 0.083 0.058 14 0 "[ . 1 . 2]"
1 2 VAL 87.430 3.176 10 20 [*********+********-*]
1 3 PRO 0.756 0.038 10 0 "[ . 1 . 2]"
1 4 LYS 87.368 3.176 10 20 [*********+********-*]
1 5 SER 1.128 0.066 17 0 "[ . 1 . 2]"
1 6 ASP 0.671 0.066 17 0 "[ . 1 . 2]"
1 7 GLN 0.022 0.004 18 0 "[ . 1 . 2]"
1 8 PHE 0.017 0.004 18 0 "[ . 1 . 2]"
1 9 VAL 2.097 0.115 3 0 "[ . 1 . 2]"
1 10 GLY 0.479 0.023 5 0 "[ . 1 . 2]"
1 11 LEU 3.160 0.120 8 0 "[ . 1 . 2]"
1 12 MET 2.357 0.120 8 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 ASP HA 1 2 VAL H . . 3.500 2.894 2.281 3.558 0.058 14 0 "[ . 1 . 2]" 1
2 1 1 ASP HB2 1 2 VAL H . . 4.000 3.447 2.314 4.010 0.010 14 0 "[ . 1 . 2]" 1
3 1 1 ASP HB3 1 2 VAL H . . 4.000 3.305 2.059 4.010 0.010 14 0 "[ . 1 . 2]" 1
4 1 2 VAL H 1 2 VAL HB . . 4.000 3.559 3.512 3.649 . 0 0 "[ . 1 . 2]" 1
5 1 2 VAL H 1 2 VAL MG1 . . 4.500 2.517 2.050 2.967 . 0 0 "[ . 1 . 2]" 1
6 1 2 VAL H 1 2 VAL MG2 . . 3.500 1.990 1.873 2.129 . 0 0 "[ . 1 . 2]" 1
7 1 2 VAL H 1 4 LYS H . . 4.500 7.091 6.212 7.676 3.176 10 20 [*********+********-*] 1
8 1 2 VAL HA 1 4 LYS H . . 4.500 6.277 5.860 6.520 2.020 3 20 [**+***************-*] 1
9 1 2 VAL HB 1 3 PRO HD2 . . 4.500 3.188 2.005 3.653 . 0 0 "[ . 1 . 2]" 1
10 1 2 VAL HB 1 3 PRO HD3 . . 4.500 3.975 3.016 4.342 . 0 0 "[ . 1 . 2]" 1
11 1 3 PRO HA 1 3 PRO HD2 . . 4.000 3.976 3.976 3.977 . 0 0 "[ . 1 . 2]" 1
12 1 3 PRO HA 1 3 PRO HD3 . . 4.000 3.790 3.790 3.791 . 0 0 "[ . 1 . 2]" 1
13 1 3 PRO HA 1 4 LYS H . . 3.500 2.292 2.150 2.506 . 0 0 "[ . 1 . 2]" 1
14 1 3 PRO HB2 1 4 LYS H . . 4.500 3.143 2.541 3.790 . 0 0 "[ . 1 . 2]" 1
15 1 3 PRO HB3 1 3 PRO HD2 . . 4.000 4.038 4.037 4.038 0.038 10 0 "[ . 1 . 2]" 1
16 1 3 PRO HB3 1 3 PRO HD3 . . 4.000 3.534 3.533 3.534 . 0 0 "[ . 1 . 2]" 1
17 1 3 PRO HD2 1 6 ASP QB . . 4.500 2.421 1.991 3.348 . 0 0 "[ . 1 . 2]" 1
18 1 3 PRO QG 1 6 ASP H . . 4.000 3.112 2.801 3.321 . 0 0 "[ . 1 . 2]" 1
19 1 4 LYS H 1 4 LYS QB . . 3.500 2.395 2.200 2.551 . 0 0 "[ . 1 . 2]" 1
20 1 4 LYS H 1 4 LYS QD . . 4.000 2.918 1.831 3.641 . 0 0 "[ . 1 . 2]" 1
21 1 4 LYS H 1 4 LYS QG . . 3.500 2.446 1.932 3.142 . 0 0 "[ . 1 . 2]" 1
22 1 4 LYS H 1 5 SER H . . 3.000 2.507 2.353 2.753 . 0 0 "[ . 1 . 2]" 1
23 1 4 LYS H 1 6 ASP H . . 4.500 4.088 3.926 4.331 . 0 0 "[ . 1 . 2]" 1
24 1 4 LYS HA 1 4 LYS QD . . 4.500 3.320 1.990 4.043 . 0 0 "[ . 1 . 2]" 1
25 1 4 LYS HA 1 5 SER H . . 3.500 3.489 3.451 3.508 0.008 4 0 "[ . 1 . 2]" 1
26 1 4 LYS HA 1 7 GLN H . . 4.500 3.267 3.138 3.458 . 0 0 "[ . 1 . 2]" 1
27 1 4 LYS QB 1 4 LYS QD . . 3.500 2.114 1.956 2.459 . 0 0 "[ . 1 . 2]" 1
28 1 5 SER H 1 5 SER HB2 . . 3.500 2.594 2.038 3.563 0.063 17 0 "[ . 1 . 2]" 1
29 1 5 SER H 1 5 SER HB3 . . 3.500 2.992 2.498 3.443 . 0 0 "[ . 1 . 2]" 1
30 1 5 SER H 1 6 ASP H . . 3.000 2.513 2.501 2.524 . 0 0 "[ . 1 . 2]" 1
31 1 5 SER H 1 6 ASP QB . . 4.500 4.203 4.200 4.206 . 0 0 "[ . 1 . 2]" 1
32 1 5 SER H 1 7 GLN H . . 4.500 4.203 4.131 4.400 . 0 0 "[ . 1 . 2]" 1
33 1 5 SER HA 1 5 SER HB2 . . 3.000 2.742 2.442 2.999 . 0 0 "[ . 1 . 2]" 1
34 1 5 SER HA 1 5 SER HB3 . . 3.000 2.722 2.494 2.978 . 0 0 "[ . 1 . 2]" 1
35 1 5 SER HA 1 6 ASP H . . 3.500 3.499 3.452 3.566 0.066 17 0 "[ . 1 . 2]" 1
36 1 5 SER HA 1 8 PHE H . . 4.500 3.165 2.945 3.432 . 0 0 "[ . 1 . 2]" 1
37 1 5 SER HB2 1 6 ASP H . . 4.000 3.713 3.371 4.019 0.019 19 0 "[ . 1 . 2]" 1
38 1 5 SER HB3 1 6 ASP H . . 4.000 3.765 3.351 4.014 0.014 16 0 "[ . 1 . 2]" 1
39 1 6 ASP H 1 7 GLN H . . 3.000 2.521 2.347 2.777 . 0 0 "[ . 1 . 2]" 1
40 1 6 ASP H 1 8 PHE H . . 4.500 3.768 3.565 3.884 . 0 0 "[ . 1 . 2]" 1
41 1 6 ASP HA 1 9 VAL H . . 4.500 3.373 3.302 3.422 . 0 0 "[ . 1 . 2]" 1
42 1 6 ASP QB 1 7 GLN H . . 4.000 2.611 2.362 2.788 . 0 0 "[ . 1 . 2]" 1
43 1 7 GLN H 1 7 GLN QB . . 3.500 2.064 2.005 2.127 . 0 0 "[ . 1 . 2]" 1
44 1 7 GLN H 1 7 GLN QG . . 4.000 3.242 2.915 3.642 . 0 0 "[ . 1 . 2]" 1
45 1 7 GLN H 1 8 PHE H . . 3.000 2.501 2.458 2.645 . 0 0 "[ . 1 . 2]" 1
46 1 7 GLN HA 1 7 GLN QG . . 3.500 2.088 1.980 2.224 . 0 0 "[ . 1 . 2]" 1
47 1 7 GLN HA 1 8 PHE H . . 3.500 3.487 3.458 3.504 0.004 18 0 "[ . 1 . 2]" 1
48 1 7 GLN HA 1 9 VAL H . . 4.500 4.472 4.422 4.502 0.002 15 0 "[ . 1 . 2]" 1
49 1 7 GLN HA 1 10 GLY H . . 4.500 3.331 3.286 3.360 . 0 0 "[ . 1 . 2]" 1
50 1 7 GLN QB 1 8 PHE H . . 4.000 3.134 3.074 3.213 . 0 0 "[ . 1 . 2]" 1
51 1 8 PHE H 1 8 PHE HB2 . . 3.500 1.951 1.950 1.952 . 0 0 "[ . 1 . 2]" 1
52 1 8 PHE H 1 8 PHE HB3 . . 3.500 3.268 3.266 3.269 . 0 0 "[ . 1 . 2]" 1
53 1 8 PHE H 1 9 VAL H . . 3.500 2.422 2.417 2.423 . 0 0 "[ . 1 . 2]" 1
54 1 8 PHE HB2 1 9 VAL H . . 4.000 2.818 2.814 2.827 . 0 0 "[ . 1 . 2]" 1
55 1 8 PHE HB3 1 9 VAL H . . 4.000 3.105 3.101 3.121 . 0 0 "[ . 1 . 2]" 1
56 1 9 VAL H 1 9 VAL HB . . 3.500 3.539 3.530 3.541 0.041 8 0 "[ . 1 . 2]" 1
57 1 9 VAL H 1 9 VAL QG . . 3.500 1.898 1.835 1.954 . 0 0 "[ . 1 . 2]" 1
58 1 9 VAL H 1 10 GLY H . . 3.000 2.346 2.344 2.351 . 0 0 "[ . 1 . 2]" 1
59 1 9 VAL H 1 11 LEU H . . 4.500 4.467 4.158 4.615 0.115 3 0 "[ . 1 . 2]" 1
60 1 9 VAL HA 1 9 VAL HB . . 3.000 2.500 2.496 2.518 . 0 0 "[ . 1 . 2]" 1
61 1 9 VAL HA 1 10 GLY H . . 3.500 3.516 3.500 3.519 0.019 12 0 "[ . 1 . 2]" 1
62 1 9 VAL HA 1 12 MET H . . 4.500 3.314 2.949 4.512 0.012 5 0 "[ . 1 . 2]" 1
63 1 9 VAL HB 1 10 GLY H . . 4.000 4.008 4.005 4.023 0.023 5 0 "[ . 1 . 2]" 1
64 1 9 VAL QG 1 10 GLY H . . 4.500 2.177 2.126 2.319 . 0 0 "[ . 1 . 2]" 1
65 1 10 GLY H 1 11 LEU H . . 3.500 2.904 2.674 3.000 . 0 0 "[ . 1 . 2]" 1
66 1 10 GLY QA 1 11 LEU H . . 4.000 2.718 2.650 2.939 . 0 0 "[ . 1 . 2]" 1
67 1 11 LEU H 1 11 LEU MD1 . . 4.000 3.339 3.328 3.365 . 0 0 "[ . 1 . 2]" 1
68 1 11 LEU H 1 11 LEU MD2 . . 4.000 3.302 3.243 3.351 . 0 0 "[ . 1 . 2]" 1
69 1 11 LEU H 1 11 LEU HG . . 4.000 1.957 1.937 1.982 . 0 0 "[ . 1 . 2]" 1
70 1 11 LEU H 1 12 MET H . . 3.500 2.495 2.439 2.706 . 0 0 "[ . 1 . 2]" 1
71 1 11 LEU HA 1 12 MET H . . 3.500 3.617 3.616 3.620 0.120 8 0 "[ . 1 . 2]" 1
72 1 11 LEU QB 1 12 MET H . . 4.000 3.422 3.385 3.431 . 0 0 "[ . 1 . 2]" 1
73 1 11 LEU MD2 1 12 MET H . . 4.500 3.835 3.830 3.843 . 0 0 "[ . 1 . 2]" 1
74 1 11 LEU HG 1 12 MET H . . 4.500 2.254 2.215 2.324 . 0 0 "[ . 1 . 2]" 1
75 1 12 MET H 1 12 MET QB . . 3.500 2.207 1.999 2.668 . 0 0 "[ . 1 . 2]" 1
76 1 12 MET H 1 12 MET ME . . 4.500 3.497 3.272 3.629 . 0 0 "[ . 1 . 2]" 1
77 1 12 MET H 1 12 MET QG . . 4.500 3.496 1.917 4.017 . 0 0 "[ . 1 . 2]" 1
78 1 12 MET HA 1 12 MET QG . . 4.000 2.526 2.077 3.347 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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